Colterol
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Basic Info
| FADB-China ID | C0132 |
| Substance Name | Beta stimulants |
| Substance Chinese Name | Β-兴奋剂类药物 |
| Molecular Name | Colterol |
| Molecular Chinese Name | 可尔特罗 |
| 2D Structure | |
| CAS Number | 18866-78-9 |
| PubChem CID | 25104 |
| Formula | C12H19NO3 |
| IUPAC Name | 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol |
| InChI Key | PHSMOUBHYUFTDM-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3 |
| Canonical SMILES | CC(C)(C)NCC(C1=CC(=C(C=C1)O)O)O |
| Isomeric SMILES | CC(C)(C)NCC(C1=CC(=C(C=C1)O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Increase lean meat percentage |
| Molecular Synonyms |
Colterol
Colterolum
(+-)-N-t-Butylnoradrenaline
18866-78-9
(+/-)-N-tert-butylarterenol
CHEBI:73085
Colterol [INN]
N-tert-butyl-2-(3,4-dihydroxyphenyl)-2-hydroxyethylamine
(+-)-N-tert-Butylarterenol
4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 11:13 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 225.28 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 215 |
| Monoisotopic Mass | 225.13649348 |
| Exact Mass | 225.13649348 |
| XLogP | -0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9564 |
| Human Intestinal Absorption | HIA+ | 0.9907 |
| Caco-2 Permeability | Caco2- | 0.6947 |
| P-glycoprotein Substrate | Substrate | 0.6441 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8508 |
| Non-inhibitor | 0.9688 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9124 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8015 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7705 |
| CYP450 2D6 Substrate | Non-substrate | 0.6210 |
| CYP450 3A4 Substrate | Non-substrate | 0.6148 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7779 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9560 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9222 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9459 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8798 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8723 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9785 |
| Non-inhibitor | 0.8819 | |
| AMES Toxicity | Non AMES toxic | 0.9310 |
| Carcinogens | Non-carcinogens | 0.8786 |
| Fish Toxicity | High FHMT | 0.7552 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9648 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Not ready biodegradable | 0.9887 |
| Acute Oral Toxicity | II | 0.4884 |
| Carcinogenicity (Three-class) | Non-required | 0.5404 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.8679 | LogS |
| Caco-2 Permeability | 0.4319 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5985 | LD50, mol/kg |
| Fish Toxicity | 1.2381 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3578 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0070 |
| Food Image |  |
| Food Name | Pork, red meat and liver |
| Food Chinese Name | 猪肉、牛羊肉及肝脏 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Terbutaline |
DrugBank, National Health Commission of the People's Republic of China, OpenFoodTox |
Link |
||
Hexoprenaline |
DrugBank, |
Link |
||
Orciprenaline |
DrugBank, |
Link |
||
Isoprenaline |
DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Arbutamine |
DrugBank, |
Link |
||
Norepinephrine |
DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Epinephrine |
DrugBank, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
Isoproterenol |
DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Epinephrine |
DrugBank, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
Terbutaline Sulfate |
National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
Gelatin |
National Health Commission of the People's Republic of China |
Link |
||
Isoproterenol hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Hexoprenaline |
DrugBank, |
Link |
||
Hexoprenaline sulfate |
ToxCast & Tox21 Chemicals |
Link |
||
Dioxethedrin |
FRCD |
Link |
||
Orciprenaline sulfate |
ToxCast & Tox21 Chemicals |
Link |
||
Terbutaline hemisulfate |
National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |